Density functional: MPW2PLYP
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 2.8643 | 2.9263 | 2.9895 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.2558 | 0.4505 | 0.3448 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.0843 | -2.0831 | -2.0695 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.7807 | -0.9734 | -0.7878 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.0691 | -4.0237 | -3.8061 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.5409 | -1.5316 | -1.4363 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.0707 | -1.1336 | -1.1957 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.6900 | -2.5337 | -2.7567 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -2.5152 | -2.5264 | -2.6079 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -2.8829 | -2.9340 | -2.9594 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.4752 | -1.5777 | -1.5966 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.7301 | 0.0889 | 0.0726 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.1117 | 0.1036 | 0.1353 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -1.2991 | -1.2984 | -1.2349 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.5011 | 1.4991 | 1.4708 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.6157 | 0.6050 | 0.5524 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.8854 | 0.8941 | 0.9184 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.7380 | 0.7431 | 0.7621 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.6834 | -0.6934 | -0.6825 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.5835 | 0.7205 | 0.6645 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.8371 | 1.8369 | 1.8311 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.8135 | -0.8030 | -0.7666 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.4955 | -0.4514 | -0.3859 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.1878 | 0.1880 | 0.2042 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -1.1390 | -1.1255 | -1.0439 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.4869 | -1.4864 | -1.4390 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.2517 | 1.2441 | 1.2334 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.5536 | 1.4176 | 1.4874 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.1546 | -0.0225 | -0.0976 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.1474 | 0.1510 | 0.1563 |
| MD | -0.40 | -0.41 | -0.40 | |||||||||
| MAD | 1.28 | 1.27 | 1.26 | |||||||||
| RMSD | 1.59 | 1.59 | 1.58 | |||||||||